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	hartrees
Energy at 0K	-285.552800
Energy at 298.15K	-285.560776
HF Energy	-284.832522
Nuclear repulsion energy	217.181445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3015	22.48
2	A'	3183	2940	13.10
3	A'	3142	2902	36.35
4	A'	3127	2889	29.30
5	A'	2521	2328	0.35
6	A'	1637	1512	2.31
7	A'	1609	1486	3.31
8	A'	1599	1477	3.73
9	A'	1552	1434	8.82
10	A'	1510	1395	27.52
11	A'	1478	1365	73.33
12	A'	1269	1173	203.77
13	A'	1230	1137	24.72
14	A'	1125	1039	17.00
15	A'	1012	935	16.31
16	A'	961	888	2.37
17	A'	587	543	1.48
18	A'	443	409	1.34
19	A'	318	293	2.83
20	A'	140	129	3.68
21	A"	3275	3025	22.49
22	A"	3180	2938	18.88
23	A"	3166	2925	56.25
24	A"	1583	1463	5.47
25	A"	1382	1276	2.96
26	A"	1342	1239	3.34
27	A"	1265	1169	7.74
28	A"	1104	1020	2.01
29	A"	871	805	0.31
30	A"	393	363	2.81
31	A"	269	248	0.52
32	A"	116	107	8.07
33	A"	78	72	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.831	2.561	0.000
C2	-1.198	1.096	0.000
O3	0.000	0.348	0.000
C4	-0.226	-1.027	0.000
C5	1.072	-1.718	0.000
N6	2.068	-2.290	0.000
H7	-1.728	3.176	0.000
H8	-0.243	2.802	0.882
H9	-0.243	2.802	-0.882
H10	-1.792	0.843	-0.883
H11	-1.792	0.843	0.883
H12	-0.787	-1.345	-0.883
H13	-0.787	-1.345	0.883

	C1	C2	O3	C4	C5	N6	H7	H8	H9	H10	H11	H12	H13
C1		1.5104	2.3642	3.6391	4.6834	5.6513	1.0882	1.0867	1.0867	2.1580	2.1580	4.0054	4.0054
C2	1.5104		1.4129	2.3355	3.6161	4.7048	2.1465	2.1447	2.1447	1.0937	1.0937	2.6288	2.6288
O3	2.3642	1.4129		1.3937	2.3276	3.3518	3.3148	2.6192	2.6192	2.0582	2.0582	2.0653	2.0653
C4	3.6391	2.3355	1.3937		1.4708	2.6188	4.4639	3.9297	3.9297	2.5938	2.5938	1.0929	1.0929
C5	4.6834	3.6161	2.3276	1.4708		1.1484	5.6390	4.7896	4.7896	3.9422	3.9422	2.0913	2.0913
N6	5.6513	4.7048	3.3518	2.6188	1.1484		6.6553	5.6611	5.6611	5.0491	5.0491	3.1339	3.1339
H7	1.0882	2.1465	3.3148	4.4639	5.6390	6.6553		1.7675	1.7675	2.4958	2.4958	4.7023	4.7023
H8	1.0867	2.1447	2.6192	3.9297	4.7896	5.6611	1.7675		1.7635	3.0582	2.4979	4.5399	4.1830
H9	1.0867	2.1447	2.6192	3.9297	4.7896	5.6611	1.7675	1.7635		2.4979	3.0582	4.1830	4.5399
H10	2.1580	1.0937	2.0582	2.5938	3.9422	5.0491	2.4958	3.0582	2.4979		1.7652	2.4080	2.9857
H11	2.1580	1.0937	2.0582	2.5938	3.9422	5.0491	2.4958	2.4979	3.0582	1.7652		2.9857	2.4080
H12	4.0054	2.6288	2.0653	1.0929	2.0913	3.1339	4.7023	4.5399	4.1830	2.4080	2.9857		1.7654
H13	4.0054	2.6288	2.0653	1.0929	2.0913	3.1339	4.7023	4.1830	4.5399	2.9857	2.4080	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.904	C1	C2	H10	110.924
C1	C2	H11	110.924	C2	C1	H7	110.330
C2	C1	H8	110.280	C2	C1	H9	110.280
C2	O3	C4	112.637	O3	C2	H10	109.739
O3	C2	H11	109.739	O3	C4	C5	108.667
O3	C4	H12	111.745	O3	C4	H13	111.745
C4	C5	N6	178.155	C5	C4	H12	108.420
C5	C4	H13	108.420	H7	C1	H8	108.719
H7	C1	H9	108.719	H8	C1	H9	108.463
H10	C2	H11	107.611	H12	C4	H13	107.740

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)

using model chemistry: CID/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H7NO (Ethoxyacetonitrile)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₄H₇NO (Ethoxyacetonitrile)